Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief builds the input structure for the VIBRATIONAL_ANALYSIS module
10 : !> \par History
11 : !> 01.2008 [tlaino] Teodoro Laino - University of Zurich
12 : !> Creating an own module for vibrational analysis
13 : !> \author [tlaino]
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_vib
16 : USE cp_output_handling, ONLY: add_last_numeric,&
17 : cp_print_key_section_create,&
18 : debug_print_level,&
19 : low_print_level,&
20 : medium_print_level,&
21 : silent_print_level
22 : USE cp_units, ONLY: cp_unit_to_cp2k
23 : USE input_constants, ONLY: do_rep_blocked,&
24 : do_rep_interleaved,&
25 : ms_guess_atomic,&
26 : ms_guess_bfgs,&
27 : ms_guess_molden,&
28 : ms_guess_restart,&
29 : ms_guess_restart_vec
30 : USE input_keyword_types, ONLY: keyword_create,&
31 : keyword_release,&
32 : keyword_type
33 : USE input_section_types, ONLY: section_add_keyword,&
34 : section_add_subsection,&
35 : section_create,&
36 : section_release,&
37 : section_type
38 : USE input_val_types, ONLY: integer_t,&
39 : real_t
40 : USE kinds, ONLY: dp
41 : USE string_utilities, ONLY: s2a
42 : #include "../base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 : PRIVATE
46 :
47 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_vib'
49 :
50 : PUBLIC :: create_vib_section
51 : CONTAINS
52 :
53 : ! **************************************************************************************************
54 : !> \brief Creates the exteranal restart section
55 : !> \param section the section to create
56 : !> \author tlaino
57 : ! **************************************************************************************************
58 9284 : SUBROUTINE create_vib_section(section)
59 : TYPE(section_type), POINTER :: section
60 :
61 : TYPE(keyword_type), POINTER :: keyword
62 : TYPE(section_type), POINTER :: subsection
63 :
64 9284 : CPASSERT(.NOT. ASSOCIATED(section))
65 : CALL section_create( &
66 : section, __LOCATION__, name="VIBRATIONAL_ANALYSIS", &
67 : description="Section to setup parameters to perform a Normal Modes, vibrational, or phonon analysis. "// &
68 : "Vibrations are computed using finite differences, "// &
69 : "which implies a very tight (e.g. 1E-8) threshold is needed for EPS_SCF to get accurate low frequencies. "// &
70 : "The analysis assumes a stationary state (minimum or TS),"// &
71 : " i.e. tight geometry optimization (MAX_FORCE) is needed as well.", &
72 9284 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
73 9284 : NULLIFY (keyword, subsection)
74 :
75 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
76 : description="Specify the increment to be used to construct the HESSIAN with "// &
77 : "finite difference method", &
78 9284 : default_r_val=1.0E-2_dp, unit_str="bohr")
79 9284 : CALL section_add_keyword(section, keyword)
80 9284 : CALL keyword_release(keyword)
81 :
82 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_REP", &
83 : description="Specify the number of processors to be used per replica "// &
84 : "environment (for parallel runs). "// &
85 : "In case of mode selective calculations more than one replica will start"// &
86 : " a block Davidson algorithm to track more than only one frequency", &
87 9284 : default_i_val=1)
88 9284 : CALL section_add_keyword(section, keyword)
89 9284 : CALL keyword_release(keyword)
90 :
91 : CALL keyword_create(keyword, __LOCATION__, name="PROC_DIST_TYPE", &
92 : description="Specify the topology of the mapping of processors into replicas.", &
93 : usage="PROC_DIST_TYPE (INTERLEAVED|BLOCKED)", &
94 : enum_c_vals=s2a("INTERLEAVED", &
95 : "BLOCKED"), &
96 : enum_desc=s2a("Interleaved distribution", &
97 : "Blocked distribution"), &
98 : enum_i_vals=[do_rep_interleaved, do_rep_blocked], &
99 9284 : default_i_val=do_rep_blocked)
100 9284 : CALL section_add_keyword(section, keyword)
101 9284 : CALL keyword_release(keyword)
102 :
103 : CALL keyword_create(keyword, __LOCATION__, name="FULLY_PERIODIC", &
104 : description="Avoids to clean rotations from the Hessian matrix.", &
105 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
106 9284 : CALL section_add_keyword(section, keyword)
107 9284 : CALL keyword_release(keyword)
108 :
109 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITIES", &
110 : description="Calculation of the IR/Raman-Intensities. "// &
111 : "Calculation of dipoles and/or polarizabilities have to be "// &
112 : "specified explicitly in DFT/PRINT/MOMENTS and/or "// &
113 : "PROPERTIES/LINRES/POLAR", &
114 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
115 9284 : CALL section_add_keyword(section, keyword)
116 9284 : CALL keyword_release(keyword)
117 :
118 : CALL keyword_create(keyword, __LOCATION__, name="THERMOCHEMISTRY", &
119 : description="Calculation of the thermochemical data. Valid for molecules in the gas phase. ", &
120 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
121 9284 : CALL section_add_keyword(section, keyword)
122 9284 : CALL keyword_release(keyword)
123 :
124 : CALL keyword_create(keyword, __LOCATION__, name="TC_TEMPERATURE", &
125 : description="Temperature for the calculation of the thermochemical data ", &
126 : usage="tc_temperature 325.0", default_r_val=cp_unit_to_cp2k(value=273.150_dp, unit_str="K"), &
127 9284 : unit_str="K")
128 9284 : CALL section_add_keyword(section, keyword)
129 9284 : CALL keyword_release(keyword)
130 :
131 : CALL keyword_create(keyword, __LOCATION__, name="TC_PRESSURE", &
132 : description="Pressure for the calculation of the thermochemical data ", &
133 9284 : default_r_val=cp_unit_to_cp2k(value=101325.0_dp, unit_str="Pa"), unit_str="Pa")
134 9284 : CALL section_add_keyword(section, keyword)
135 9284 : CALL keyword_release(keyword)
136 :
137 9284 : CALL create_mode_selective_section(subsection)
138 9284 : CALL section_add_subsection(section, subsection)
139 9284 : CALL section_release(subsection)
140 :
141 9284 : CALL create_print_vib_section(subsection)
142 9284 : CALL section_add_subsection(section, subsection)
143 9284 : CALL section_release(subsection)
144 9284 : END SUBROUTINE create_vib_section
145 :
146 : ! **************************************************************************************************
147 : !> \brief Create the print section for VIB
148 : !> \param section the section to create
149 : !> \author Teodoro Laino [tlaino] - 10.2008
150 : ! **************************************************************************************************
151 9284 : SUBROUTINE create_print_vib_section(section)
152 : TYPE(section_type), POINTER :: section
153 :
154 : TYPE(keyword_type), POINTER :: keyword
155 : TYPE(section_type), POINTER :: print_key
156 :
157 9284 : CPASSERT(.NOT. ASSOCIATED(section))
158 : CALL section_create(section, __LOCATION__, name="PRINT", &
159 : description="Section controlling the print information during a vibrational "// &
160 9284 : "analysis.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
161 9284 : NULLIFY (keyword, print_key)
162 :
163 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BANNER", &
164 : description="Controls the printing of the vibrational analysis banner", &
165 : print_level=low_print_level, common_iter_levels=1, &
166 9284 : filename="__STD_OUT__")
167 9284 : CALL section_add_subsection(section, print_key)
168 9284 : CALL section_release(print_key)
169 :
170 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
171 : description="Controls the printing basic info about the vibrational method", &
172 9284 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
173 9284 : CALL section_add_subsection(section, print_key)
174 9284 : CALL section_release(print_key)
175 :
176 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOLDEN_VIB", &
177 : description="Controls the printing for visualization in molden format", &
178 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="VIBRATIONS")
179 9284 : CALL section_add_subsection(section, print_key)
180 9284 : CALL section_release(print_key)
181 :
182 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ROTATIONAL_INFO", &
183 : description="Controls the printing basic info during the cleaning of the "// &
184 : "rotational degrees of freedom.", &
185 9284 : print_level=debug_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
186 : ! Print_key keywords
187 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATES", &
188 : description="Prints atomic coordinates after rotation", &
189 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
190 9284 : CALL section_add_keyword(print_key, keyword)
191 9284 : CALL keyword_release(keyword)
192 9284 : CALL section_add_subsection(section, print_key)
193 9284 : CALL section_release(print_key)
194 :
195 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CARTESIAN_EIGS", &
196 : description="Controls the printing of Cartesian "// &
197 : "frequencies and eigenvectors of the Hessian used "// &
198 : "for initializing ensemble for MD calculations. "// &
199 : "This should always print to a file, and will not "// &
200 : "effect the same frequencies and eigenvectors printed "// &
201 : "in the main vibrational analysis output", &
202 : print_level=low_print_level, &
203 : add_last=add_last_numeric, &
204 9284 : filename="VIBRATIONS")
205 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
206 : description="Specifies the maximum number of backup copies.", &
207 : usage="BACKUP_COPIES {int}", &
208 9284 : default_i_val=1)
209 9284 : CALL section_add_keyword(print_key, keyword)
210 9284 : CALL keyword_release(keyword)
211 9284 : CALL section_add_subsection(section, print_key)
212 9284 : CALL section_release(print_key)
213 :
214 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
215 : description="Adjust cartesian eigenvalues / vectors to NewtonX format.", &
216 : print_level=debug_print_level + 1, add_last=add_last_numeric, &
217 9284 : filename="FullNormalizedCartesian")
218 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
219 : description="Specifies the maximum number of backup copies.", &
220 : usage="BACKUP_COPIES {int}", &
221 9284 : default_i_val=1)
222 9284 : CALL section_add_keyword(print_key, keyword)
223 9284 : CALL keyword_release(keyword)
224 9284 : CALL section_add_subsection(section, print_key)
225 9284 : CALL section_release(print_key)
226 :
227 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HESSIAN", &
228 : description="Write the Hessian matrix from a vibrational analysis calculation "// &
229 : "into a binary file.", &
230 9284 : print_level=low_print_level, add_last=add_last_numeric, filename="Hessian")
231 9284 : CALL section_add_subsection(section, print_key)
232 9284 : CALL section_release(print_key)
233 :
234 9284 : END SUBROUTINE create_print_vib_section
235 :
236 : ! **************************************************************************************************
237 : !> \brief Create the input section for MODE selective
238 : !> \param section the section to create
239 : !> \author fschiff
240 : ! **************************************************************************************************
241 9284 : SUBROUTINE create_mode_selective_section(section)
242 : TYPE(section_type), POINTER :: section
243 :
244 : TYPE(keyword_type), POINTER :: keyword
245 : TYPE(section_type), POINTER :: print_key, subsection
246 :
247 9284 : NULLIFY (keyword, subsection, print_key)
248 9284 : CPASSERT(.NOT. ASSOCIATED(section))
249 : CALL section_create(section, __LOCATION__, name="MODE_SELECTIVE", &
250 : description="All parameters needed for to run a mode selective vibrational analysis. "// &
251 : "The keywords FREQUENCY, RANGE, and the subsection INVOLVED_ATOMS are mutually exclusive.", &
252 9284 : n_keywords=8, n_subsections=1, repeats=.FALSE.)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
255 : description="value close to the expected value of the frequency to look for. "// &
256 : "If the block Davidson algorithm is applied, the nrep closest frequencies are tracked. ", &
257 9284 : usage="FREQUENCY {REAL}", default_r_val=-1._dp)
258 9284 : CALL section_add_keyword(section, keyword)
259 9284 : CALL keyword_release(keyword)
260 :
261 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
262 : description="Track modes in a given range of frequencies. "// &
263 : "No warranty that the set of frequencies is complete.", &
264 : usage="RANGE {REAL} {REAL}", &
265 9284 : n_var=-1, type_of_var=real_t)
266 9284 : CALL section_add_keyword(section, keyword)
267 9284 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, name="LOWEST_FREQUENCY", &
270 : description="Lowest frequency mode to include when writing output. "// &
271 : "Use a negative value to print imaginary frequencies. "// &
272 : "Useful for visualizing the imaginary frequency along a reaction path coordinate "// &
273 : "Depending on accuracy settings, the output might include spurious low frequency "// &
274 : "imaginary modes which should be visually checked (see MOLDEN_VIB).", &
275 9284 : usage="LOWEST_FREQUENCY <REAL>", default_r_val=0.0_dp)
276 9284 : CALL section_add_keyword(section, keyword)
277 9284 : CALL keyword_release(keyword)
278 :
279 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
280 : description="Specifies the list of atoms which should be displaced for the Initial guess", &
281 : usage="ATOMS {integer} {integer} .. {integer}", &
282 9284 : n_var=-1, type_of_var=integer_t)
283 9284 : CALL section_add_keyword(section, keyword)
284 9284 : CALL keyword_release(keyword)
285 :
286 : CALL keyword_create(keyword, __LOCATION__, name="EPS_MAX_VAL", &
287 : description="Convergence criterion for the davidson algorithm. Specifies the maximal value in the "// &
288 : "residuum vectors ", &
289 9284 : usage="EPS_MAX_VAL {REAL}", default_r_val=5.0E-7_dp)
290 9284 : CALL section_add_keyword(section, keyword)
291 9284 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create( &
294 : keyword, __LOCATION__, name="EPS_NORM", &
295 : description="Convergence criterion for the davidson algorithm. Specifies the maximal value of the norm "// &
296 : "of the residuum vectors ", &
297 9284 : usage="EPS_NORM {REAL}", default_r_val=2.0E-6_dp)
298 9284 : CALL section_add_keyword(section, keyword)
299 9284 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create( &
302 : keyword, __LOCATION__, name="INITIAL_GUESS", &
303 : description="The type of initial guess for the normal modes", &
304 : usage="INITIAL_GUESS BFGS_HESS", &
305 : default_i_val=ms_guess_atomic, &
306 : enum_c_vals=s2a("BFGS_HESS", "ATOMIC", "RESTART", "RESTART_VEC", "MOLDEN_RESTART"), &
307 : enum_desc=s2a("get the first displacement vector out of the BFGS approximate Hessian", &
308 : "use random displacements for a set of atoms specified", &
309 : "use data from MS_RESTART as initial guess", &
310 : "use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis", &
311 : "use the .mol file of a former run, to restart a vector"// &
312 : " (similar to Restart_vec, but a different file FORMAT is used)"), &
313 9284 : enum_i_vals=[ms_guess_bfgs, ms_guess_atomic, ms_guess_restart, ms_guess_restart_vec, ms_guess_molden])
314 9284 : CALL section_add_keyword(section, keyword)
315 9284 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
318 : description="Specifies the name of the file used to create the restarted vectors", &
319 : usage="RESTART_FILE_NAME {filename}", &
320 9284 : default_lc_val="")
321 9284 : CALL section_add_keyword(section, keyword)
322 9284 : CALL keyword_release(keyword)
323 :
324 9284 : CALL create_involved_atoms_section(subsection)
325 9284 : CALL section_add_subsection(section, subsection)
326 9284 : CALL section_release(subsection)
327 :
328 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
329 : description="Controls the printing mode selective vibrational analysis", &
330 9284 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
331 :
332 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MS_RESTART", &
333 : description="Controls the printing of the Mode Selective Restart file.", &
334 : print_level=silent_print_level, common_iter_levels=1, &
335 9284 : add_last=add_last_numeric, filename="")
336 9284 : CALL section_add_subsection(subsection, print_key)
337 9284 : CALL section_release(print_key)
338 :
339 9284 : CALL section_add_subsection(section, subsection)
340 9284 : CALL section_release(subsection)
341 :
342 9284 : END SUBROUTINE create_mode_selective_section
343 :
344 : ! **************************************************************************************************
345 : !> \brief Create the input section for Ivolved_atoms keyword in mode selective
346 : !> \param section the section to create
347 : !> \author fschiff
348 : ! **************************************************************************************************
349 9284 : SUBROUTINE create_involved_atoms_section(section)
350 : TYPE(section_type), POINTER :: section
351 :
352 : TYPE(keyword_type), POINTER :: keyword
353 :
354 9284 : NULLIFY (keyword)
355 9284 : CPASSERT(.NOT. ASSOCIATED(section))
356 : CALL section_create( &
357 : section, __LOCATION__, name="INVOLVED_ATOMS", &
358 : description="All parameters needed for the tracking of modes dominated by the motion of selected atoms. "// &
359 : "Warning, if many atoms are involved, only low frequency modes are detected, "// &
360 : "since they are more delocalized and match the tracked eigenvector.", &
361 9284 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
362 :
363 : CALL keyword_create( &
364 : keyword, __LOCATION__, name="RANGE", &
365 : description=" Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked."// &
366 : " If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes", &
367 : usage="RANGE {REAL} {REAL}", &
368 9284 : n_var=-1, type_of_var=real_t)
369 9284 : CALL section_add_keyword(section, keyword)
370 9284 : CALL keyword_release(keyword)
371 :
372 : CALL keyword_create( &
373 : keyword, __LOCATION__, name="INVOLVED_ATOMS", &
374 : description="Specifies the list of atoms on which the tracked eigenvector should have the highest value "// &
375 : "similar to looking for the vibration of a set of atoms", &
376 : usage="INVOLVED_ATOMS {integer} {integer} .. {integer}", &
377 9284 : n_var=-1, type_of_var=integer_t)
378 9284 : CALL section_add_keyword(section, keyword)
379 9284 : CALL keyword_release(keyword)
380 :
381 9284 : END SUBROUTINE create_involved_atoms_section
382 :
383 : END MODULE input_cp2k_vib
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